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ASINEX-ZINC03878450

 MMsINC code: MMs00291291
Type: Neutral
Formula: C18H23NO
SMILES:   O1C2C(C=3C(CCCC=3)C1c1cccnc1)CCCC2
InChI:   InChI=1/C18H23NO/c1-2-9-16-14(7-1)15-8-3-4-10-17(15)20-18(16)13-6-5-11-19-12-13/h5-7,11-12,15-18H,1-4,8-10H2/t15-,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -2.75072  SlogP: 4.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17016  Sterimol/B1: 3.05441  Sterimol/B2: 3.32458  Sterimol/B3: 3.81062
  Sterimol/B4: 7.87446  Sterimol/L: 12.5928 
 
 Surface and Volume Properties
  Accessible surface: 488.019  Positive charged surface: 378.109  Negative charged surface: 109.91  Volume: 281.75
  Hydrophobic surface: 457.1  Hydrophilic surface: 30.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.